Magic-number cluster formation by molecular dynamics—by reaction, evaporation, or collision?—

1997 ◽  
Author(s):  
Tamio Ikeshoji
Keyword(s):  
Molecular Dynamics ◽  
Cluster Formation ◽  
Magic Number ◽  
Magic Number Cluster

ISOMERS OF COPPER CLUSTERS OBTAINED BY A MOLECULAR DYNAMICS MODEL

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2359-2364
Author(s):  
LING WANG ◽  
XI-JING NING
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Magic Number ◽  
Tight Binding Model ◽  
Dynamics Model ◽  
Binding Model ◽  
Higher Symmetry ◽  
Empirical Potential ◽  
Copper Clusters ◽  
Moment Approximation

A molecular dynamics model was developed to search for stable copper clusters with up to 60 atoms by Gupts empirical potential based on the second-moment approximation to tight-binding model (TB-SMA). We found that isomers do not emerge until the clusters have more than 7 atoms, getting more for clusters with 30~52 atoms, and the magic number, 13, 19, 23, 26, 28, 32, 38, 43, 46, 49, and 55 have ground clusters with higher symmetry and have few isomers.

scholarly journals Molecular dynamics simulation of vacancy cluster formation in β- and α-Si3N4

2020 ◽  
Vol 178 ◽  
pp. 109632
Author(s):  
E. Adabifiroozjaei ◽  
S.S. Mofarah ◽  
H. Ma ◽  
Y. Jiang ◽  
M. Hussein N. Assadi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cluster Formation ◽  
Vacancy Cluster ◽  
Dynamics Simulation

scholarly journals Optical Diagnostics of Supercritical CO2 and CO2-Ethanol Mixture in the Widom Delta

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5424
Author(s):  
Evgenii Mareev ◽  
Timur Semenov ◽  
Alexander Lazarev ◽  
Nikita Minaev ◽  
Alexander Sviridov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Supercritical Co2 ◽  
Cluster Formation ◽  
Mie Scattering ◽  
Density Fluctuations ◽  
Optical Measurements ◽  
Dynamics Simulation ◽  
Ethanol Mixture ◽  
Wide Range

The supercritical CO2 (scCO2) is widely used as solvent and transport media in different technologies. The technological aspects of scCO2 fluid applications strongly depend on spatial–temporal fluctuations of its thermodynamic parameters. The region of these parameters’ maximal fluctuations on the p-T (pressure-temperature) diagram is called Widom delta. It has significant practical and fundamental interest. We offer an approach that combines optical measurements and molecular dynamics simulation in a wide range of pressures and temperatures. We studied the microstructure of supercritical CO2 fluid and its binary mixture with ethanol in a wide range of temperatures and pressures using molecular dynamics (MD) simulation. MD is used to retrieve a set of optical characteristics such as Raman spectra, refractive indexes and molecular refraction and was verified by appropriate experimental measurements. We demonstrated that in the Widom delta the monotonic dependence of the optical properties on the CO2 density is violated. It is caused by the rapid increase of density fluctuations and medium-sized (20–30 molecules) cluster formation. We identified the correlation between cluster parameters and optical properties of the media; in particular, it is established that the clusters in the Widom delta acts as a seed for clustering in molecular jets. MD demonstrates that the cluster formation is stronger in the supercritical CO2-ethanol mixture, where the extended binary clusters are formed; that is, the nonlinear refractive index significantly increased. The influence of the supercritical state in the cell on the formation of supersonic cluster jets is studied using the Mie scattering technique.

Many particle and many hole states in 31Mg

2006 ◽  
Vol 21 (31n33) ◽  
pp. 2461-2467
Author(s):  
Masaaki Kimura
Keyword(s):  
Molecular Dynamics ◽  
Magnetic Moment ◽  
Ground State ◽  
Level Structure ◽  
Magic Number ◽  
Theoretical Framework ◽  
Β Decay ◽  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Generator Coordinate

The low-lying level structure of 31 Mg has been investigated by the theoretical framework of deformed-basis antisymmetrized molecular dynamics (DAMD) plus generator coordinate method (GCM) with the Gogny D1S force. It is shown that the N =20 magic number is broken and the intruder configuration (neutron 2p3h configuration) dominates the ground state. The observed data such as the magnetic moment and β decay strength are well reproduced.

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